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	hartrees
Energy at 0K	-232.181241
Energy at 298.15K	-232.187619
HF Energy	-232.181241
Nuclear repulsion energy	204.062064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3230	3230	0.00	363.67	0.10	0.19
2	A_1g	1032	1032	0.00	54.63	0.08	0.15
3	A_2g	1373	1373	0.00	0.00	0.75	0.86
4	A_2u	706	706	81.19	0.00	0.00	0.00
5	B_1u	3192	3192	0.00	0.00	0.00	0.00
6	B_1u	1022	1022	0.00	0.00	0.00	0.00
7	B_2g	1030	1030	0.00	0.00	0.75	0.86
8	B_2g	732	732	0.00	0.00	0.75	0.86
9	B_2u	1341	1341	0.00	0.00	0.00	0.00
10	B_2u	1181	1181	0.00	0.00	0.00	0.00
11	E_1g	885	885	0.00	3.50	0.75	0.86
11	E_1g	885	885	0.00	3.47	0.75	0.86
12	E_1u	3218	3218	38.28	0.00	0.00	0.00
12	E_1u	3218	3218	38.25	0.00	0.00	0.00
13	E_1u	1525	1525	9.10	0.00	0.00	0.00
13	E_1u	1525	1525	9.11	0.00	0.00	0.00
14	E_1u	1075	1075	3.91	0.00	0.00	0.00
14	E_1u	1075	1075	3.89	0.00	0.00	0.00
15	E_2g	3202	3202	0.00	126.75	0.75	0.86
15	E_2g	3202	3202	0.00	126.77	0.75	0.86
16	E_2g	1668	1668	0.00	9.52	0.75	0.86
16	E_2g	1668	1668	0.00	9.56	0.75	0.86
17	E_2g	1209	1209	0.00	9.35	0.75	0.86
17	E_2g	1209	1209	0.00	9.35	0.75	0.86
18	E_2g	623	623	0.00	3.17	0.75	0.86
18	E_2g	623	623	0.00	3.18	0.75	0.86
19	E_2u	990	990	0.00	0.00	0.00	0.00
19	E_2u	990	990	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00
20	E_2u	416	416	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.390
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.390
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.475
H8	2.143	1.237
H9	2.143	-1.237
H10	0.000	-2.475
H11	-2.143	-1.237
H12	-2.143	1.237

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3901	2.4077	2.7802	2.4077	1.3901	1.0847	2.1487	3.3908	3.8649	3.3908	2.1487
C2	1.3901		1.3901	2.4077	2.7802	2.4077	2.1487	1.0847	2.1487	3.3908	3.8649	3.3908
C3	2.4077	1.3901		1.3901	2.4077	2.7802	3.3908	2.1487	1.0847	2.1487	3.3908	3.8649
C4	2.7802	2.4077	1.3901		1.3901	2.4077	3.8649	3.3908	2.1487	1.0847	2.1487	3.3908
C5	2.4077	2.7802	2.4077	1.3901		1.3901	3.3908	3.8649	3.3908	2.1487	1.0847	2.1487
C6	1.3901	2.4077	2.7802	2.4077	1.3901		2.1487	3.3908	3.8649	3.3908	2.1487	1.0847
H7	1.0847	2.1487	3.3908	3.8649	3.3908	2.1487		2.4748	4.2865	4.9496	4.2865	2.4748
H8	2.1487	1.0847	2.1487	3.3908	3.8649	3.3908	2.4748		2.4748	4.2865	4.9496	4.2865
H9	3.3908	2.1487	1.0847	2.1487	3.3908	3.8649	4.2865	2.4748		2.4748	4.2865	4.9496
H10	3.8649	3.3908	2.1487	1.0847	2.1487	3.3908	4.9496	4.2865	2.4748		2.4748	4.2865
H11	3.3908	3.8649	3.3908	2.1487	1.0847	2.1487	4.2865	4.9496	4.2865	2.4748		2.4748
H12	2.1487	3.3908	3.8649	3.3908	2.1487	1.0847	2.4748	4.2865	4.9496	4.2865	2.4748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

All results from a given calculation for C₆H₆ (Benzene)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.126
2	C	-0.126
3	C	-0.126
4	C	-0.126
5	C	-0.126
6	C	-0.126
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

<r²>	127.230
(<r²>)^1/2	11.280

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzene)